[22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C52H46FN3OSi+2 — CID 167356240

IUPAC[22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCc1ccc2c(c1)C1(c3cc4oc5cc(-c6ccccc6)ccc5c4cc3-c3n1c1cc(F)ccc1[n+]3Cc1ccccc1)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2
InChIInChI=1S/C52H46FN3OSi/c1-32(2)23-37-25-46-40-20-17-33(3)24-43(40)52(55(46)31-50(37)58(4,5)6)44-29-49-41(39-21-18-36(26-48(39)57-49)35-15-11-8-12-16-35)28-42(44)51-54(30-34-13-9-7-10-14-34)45-22-19-38(53)27-47(45)56(51)52/h7-22,24-29,31-32H,23,30H2,1-6H3/q+2
InChIKeySZTQEWIVLOCELO-UHFFFAOYSA-N
MW776.04 g/mol
LogP11.28
Rot. Bonds6

About [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167356240) has the molecular formula C52H46FN3OSi+2 and a molecular weight of 776.04 g/mol. Its IUPAC name is [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

Compound Name[22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID167356240
Molecular FormulaC52H46FN3OSi+2
Molecular Weight776.04 g/mol
Exact Mass775.34
IUPAC Name[22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCc1ccc2c(c1)C1(c3cc4oc5cc(-c6ccccc6)ccc5c4cc3-c3n1c1cc(F)ccc1[n+]3Cc1ccccc1)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2
InChIInChI=1S/C52H46FN3OSi/c1-32(2)23-37-25-46-40-20-17-33(3)24-43(40)52(55(46)31-50(37)58(4,5)6)44-29-49-41(39-21-18-36(26-48(39)57-49)35-15-11-8-12-16-35)28-42(44)51-54(30-34-13-9-7-10-14-34)45-22-19-38(53)27-47(45)56(51)52/h7-22,24-29,31-32H,23,30H2,1-6H3/q+2
InChIKeySZTQEWIVLOCELO-UHFFFAOYSA-N
XLogP11.28
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane with MolForge

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Related Compounds

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CID 9847240
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
2-[5-[(2-Butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-1-benzofuran-2-yl]benzonitrile
CID 67880830
(5S)-5-[2-(6-fluoro-2-phenyl-1-benzofuran-5-yl)ethyl]-5H-imidazo[5,1-a]isoindole
CID 142300341
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
CID 147054538
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-phenylimidazol-1-ium
CID 147064190
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 147196961
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902

Frequently Asked Questions

What is the IUPAC name of [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The IUPAC name of [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167356240) is [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.
What is the SMILES notation for [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The canonical SMILES for [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1ccc2c(c1)C1(c3cc4oc5cc(-c6ccccc6)ccc5c4cc3-c3n1c1cc(F)ccc1[n+]3Cc1ccccc1)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2.
What is the InChIKey of [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is SZTQEWIVLOCELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46FN3OSi/c1-32(2)23-37-25-46-40-20-17-33(3)24-43(40)52(55(46)31-50(37)58(4,5)6)44-29-49-41(39-21-18-36(26-48(39)57-49)35-15-11-8-12-16-35)28-42(44)51-54(30-34-13-9-7-10-14-34)45-22-19-38(53)27-47(45)56(51)52/h7-22,24-29,31-32H,23,30H2,1-6H3/q+2.
What are the key properties of [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 776.04 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [22-benzyl-18-fluoro-8'-methyl-2'-(2-methylpropyl)-7-phenylspiro[10-oxa-15-aza-22-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,16(21),17,19,22-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167356240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).